HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.015 | 19.997 | 10.910 | 90.00 | 101.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.173 | 19.807 | 10.796 | 90.00 | 104.44 | 90.00 | -1175.774 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 7.887 | 19.593 | 10.836 | 90.00 | 101.56 | 90.00 | -125027.897 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 8.018 | 19.950 | 10.942 | 90.00 | 101.75 | 90.00 | -1171.438 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.757 | 19.822 | 9.965 | 90.00 | 106.05 | 90.00 | -1176.080 eV | 3.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.112 | 19.456 | 10.497 | 90.00 | 102.51 | 90.00 | -125027.981 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.264 | 19.823 | 10.582 | 90.00 | 102.42 | 90.00 | -1171.340 eV | 1.26% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.